FMO DATABASE

FMODB ID: YVYK2

Calculation Name: 2GWF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GWF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4P4

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1277934.66983
FMO2-HF: Nuclear repulsion	1223113.841238
FMO2-HF: Total energy	-54820.828592
FMO2-MP2: Total energy	-54979.136292

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:180:SER)

Summations of interaction energy for fragment #1(A:180:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-15.502	-10.278	1.323	-3.346	-3.202	-0.029

Interaction energy analysis for fragmet #1(A:180:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	182	ALA	0	-0.059	-0.027	3.416	0.437	2.657	0.015	-1.116	-1.119	0.004
4	A	183	ILE	0	0.017	0.018	5.057	0.274	0.422	-0.001	-0.006	-0.141	0.000
5	A	184	THR	0	-0.004	-0.029	7.761	0.046	0.046	0.000	0.000	0.000	0.000
6	A	185	ALA	0	0.082	0.027	10.573	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	186	LYS	1	0.972	0.983	13.922	0.077	0.077	0.000	0.000	0.000	0.000
8	A	187	GLU	-1	-0.813	-0.865	8.945	-0.207	-0.207	0.000	0.000	0.000	0.000
9	A	188	LEU	0	0.010	0.009	12.494	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	189	TYR	0	0.006	-0.003	13.803	0.030	0.030	0.000	0.000	0.000	0.000
11	A	190	THR	0	-0.035	-0.035	15.253	0.041	0.041	0.000	0.000	0.000	0.000
12	A	191	MET	0	0.000	-0.002	12.180	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	192	MET	0	-0.056	-0.016	15.870	0.003	0.003	0.000	0.000	0.000	0.000
14	A	193	THR	0	-0.056	-0.021	18.774	0.025	0.025	0.000	0.000	0.000	0.000
15	A	194	ASP	-1	-0.923	-0.926	18.526	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	195	LYS	1	0.932	0.981	18.946	0.168	0.168	0.000	0.000	0.000	0.000
17	A	196	ASN	0	-0.063	-0.065	18.754	0.012	0.012	0.000	0.000	0.000	0.000
18	A	197	ILE	0	-0.010	-0.002	13.213	0.008	0.008	0.000	0.000	0.000	0.000
19	A	198	SER	0	-0.003	0.012	16.683	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	199	LEU	0	0.016	-0.009	13.138	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	200	ILE	0	-0.014	0.004	15.034	0.078	0.078	0.000	0.000	0.000	0.000
22	A	201	ILE	0	0.038	0.026	14.899	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	202	MET	0	-0.043	-0.019	15.682	0.070	0.070	0.000	0.000	0.000	0.000
24	A	203	ASP	-1	-0.779	-0.876	16.683	-0.616	-0.616	0.000	0.000	0.000	0.000
25	A	204	ALA	0	-0.001	-0.015	17.683	0.041	0.041	0.000	0.000	0.000	0.000
26	A	205	ARG	1	0.742	0.849	19.604	0.448	0.448	0.000	0.000	0.000	0.000
27	A	206	ARG	1	0.866	0.920	22.384	0.347	0.347	0.000	0.000	0.000	0.000
28	A	207	MET	0	-0.025	-0.020	26.032	0.000	0.000	0.000	0.000	0.000	0.000
29	A	208	GLN	0	0.017	-0.008	28.159	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	209	ASP	-1	-0.788	-0.873	25.661	-0.322	-0.322	0.000	0.000	0.000	0.000
31	A	210	TYR	0	-0.070	-0.054	23.179	0.012	0.012	0.000	0.000	0.000	0.000
32	A	211	GLN	0	-0.042	-0.031	26.153	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	212	ASP	-1	-0.916	-0.934	29.227	-0.213	-0.213	0.000	0.000	0.000	0.000
34	A	213	SER	0	-0.106	-0.045	26.618	0.012	0.012	0.000	0.000	0.000	0.000
35	A	214	CYS	0	0.027	0.033	23.424	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	215	ILE	0	0.051	0.035	17.807	0.024	0.024	0.000	0.000	0.000	0.000
37	A	216	LEU	0	-0.004	0.014	22.031	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	217	HIS	0	-0.030	-0.026	22.128	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	218	SER	0	-0.034	-0.011	20.018	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	219	LEU	0	-0.005	-0.004	19.766	0.041	0.041	0.000	0.000	0.000	0.000
41	A	220	SER	0	0.025	0.024	20.760	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	221	VAL	0	-0.061	-0.040	19.045	0.020	0.020	0.000	0.000	0.000	0.000
43	A	222	PRO	0	0.026	0.020	21.066	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	223	GLU	-1	-0.838	-0.908	22.308	-0.402	-0.402	0.000	0.000	0.000	0.000
45	A	224	GLU	-1	-0.812	-0.923	23.316	-0.337	-0.337	0.000	0.000	0.000	0.000
46	A	225	ALA	0	-0.096	-0.040	24.158	0.025	0.025	0.000	0.000	0.000	0.000
47	A	226	ILE	0	-0.044	-0.025	18.859	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	227	SER	0	0.029	0.017	22.057	0.031	0.031	0.000	0.000	0.000	0.000
49	A	228	PRO	0	0.003	-0.012	19.828	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	229	GLY	0	-0.015	-0.008	19.528	0.041	0.041	0.000	0.000	0.000	0.000
51	A	230	VAL	0	-0.031	0.021	20.552	0.028	0.028	0.000	0.000	0.000	0.000
52	A	231	THR	0	0.083	0.030	19.584	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	232	ALA	0	0.067	0.019	18.201	0.007	0.007	0.000	0.000	0.000	0.000
54	A	233	SER	0	0.002	-0.010	19.971	0.006	0.006	0.000	0.000	0.000	0.000
55	A	234	TRP	0	0.033	0.021	23.506	0.028	0.028	0.000	0.000	0.000	0.000
56	A	235	ILE	0	0.046	0.030	19.046	0.020	0.020	0.000	0.000	0.000	0.000
57	A	236	GLU	-1	-0.876	-0.938	23.181	-0.336	-0.336	0.000	0.000	0.000	0.000
58	A	237	ALA	0	-0.027	-0.024	24.630	0.020	0.020	0.000	0.000	0.000	0.000
59	A	238	HIS	1	0.806	0.901	26.284	0.333	0.333	0.000	0.000	0.000	0.000
60	A	239	LEU	0	0.000	0.024	22.871	0.003	0.003	0.000	0.000	0.000	0.000
61	A	240	PRO	0	0.049	0.024	27.510	0.021	0.021	0.000	0.000	0.000	0.000
62	A	241	ASP	-1	-0.831	-0.928	28.866	-0.242	-0.242	0.000	0.000	0.000	0.000
63	A	242	ASP	-1	-0.891	-0.943	29.399	-0.246	-0.246	0.000	0.000	0.000	0.000
64	A	243	SER	0	-0.013	-0.017	25.122	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	244	LYS	1	0.823	0.904	24.455	0.227	0.227	0.000	0.000	0.000	0.000
66	A	245	ASP	-1	-0.832	-0.886	25.085	-0.299	-0.299	0.000	0.000	0.000	0.000
67	A	246	THR	0	0.031	0.009	20.983	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	247	TRP	0	-0.004	-0.003	17.639	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	248	LYS	1	0.837	0.915	20.542	0.266	0.266	0.000	0.000	0.000	0.000
70	A	249	LYS	1	0.801	0.897	21.764	0.293	0.293	0.000	0.000	0.000	0.000
71	A	250	ARG	1	0.893	0.949	16.545	0.547	0.547	0.000	0.000	0.000	0.000
72	A	251	GLY	0	0.010	-0.001	16.215	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	252	ASN	0	-0.053	-0.027	17.468	0.018	0.018	0.000	0.000	0.000	0.000
74	A	253	VAL	0	-0.039	-0.017	14.926	0.059	0.059	0.000	0.000	0.000	0.000
75	A	254	GLU	-1	-0.820	-0.881	11.579	-0.540	-0.540	0.000	0.000	0.000	0.000
76	A	255	TYR	0	0.034	0.015	7.575	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	256	VAL	0	0.013	0.004	10.742	0.178	0.178	0.000	0.000	0.000	0.000
78	A	257	VAL	0	0.010	0.003	10.434	-0.334	-0.334	0.000	0.000	0.000	0.000
79	A	258	LEU	0	-0.032	-0.016	10.738	0.210	0.210	0.000	0.000	0.000	0.000
80	A	259	LEU	0	0.029	0.012	12.580	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	260	ASP	-1	-0.758	-0.866	15.152	-0.713	-0.713	0.000	0.000	0.000	0.000
82	A	261	TRP	0	0.015	-0.020	17.823	0.000	0.000	0.000	0.000	0.000	0.000
83	A	262	PHE	0	-0.022	-0.013	17.575	0.021	0.021	0.000	0.000	0.000	0.000
84	A	263	SER	0	-0.081	-0.041	13.297	0.031	0.031	0.000	0.000	0.000	0.000
85	A	264	SER	0	0.007	-0.006	9.705	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	265	ALA	0	0.025	0.001	5.560	0.106	0.106	0.000	0.000	0.000	0.000
87	A	266	LYS	1	0.855	0.923	7.427	0.455	0.455	0.000	0.000	0.000	0.000
88	A	267	ASP	-1	-0.810	-0.892	8.748	-0.599	-0.599	0.000	0.000	0.000	0.000
89	A	268	LEU	0	-0.010	0.003	9.509	0.076	0.076	0.000	0.000	0.000	0.000
90	A	269	GLN	0	-0.020	-0.017	11.853	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	270	ILE	0	0.004	-0.024	14.463	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	271	GLY	0	0.006	0.001	17.231	0.046	0.046	0.000	0.000	0.000	0.000
93	A	272	THR	0	0.011	0.025	15.195	0.055	0.055	0.000	0.000	0.000	0.000
94	A	273	THR	0	0.071	0.040	17.257	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	274	LEU	0	0.076	0.031	13.124	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	275	ARG	1	0.808	0.907	11.765	0.833	0.833	0.000	0.000	0.000	0.000
97	A	276	SER	0	-0.036	-0.033	13.742	0.003	0.003	0.000	0.000	0.000	0.000
98	A	277	LEU	0	0.003	0.014	14.765	0.018	0.018	0.000	0.000	0.000	0.000
99	A	278	LYS	1	0.877	0.913	5.412	4.013	4.013	0.000	0.000	0.000	0.000
100	A	279	ASP	-1	-0.805	-0.899	11.878	-1.005	-1.005	0.000	0.000	0.000	0.000
101	A	280	ALA	0	0.000	0.012	13.466	0.082	0.082	0.000	0.000	0.000	0.000
102	A	281	LEU	0	-0.090	-0.045	12.709	0.069	0.069	0.000	0.000	0.000	0.000
103	A	282	PHE	0	-0.031	-0.028	6.982	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	283	LYS	1	0.792	0.927	11.550	0.674	0.674	0.000	0.000	0.000	0.000
105	A	284	TRP	0	-0.014	-0.016	13.283	0.109	0.109	0.000	0.000	0.000	0.000
106	A	285	GLU	-1	-0.868	-0.932	16.952	-0.370	-0.370	0.000	0.000	0.000	0.000
107	A	286	SER	0	0.000	-0.024	17.569	0.000	0.000	0.000	0.000	0.000	0.000
108	A	287	LYS	1	0.924	0.962	19.694	0.273	0.273	0.000	0.000	0.000	0.000
109	A	288	THR	0	-0.054	-0.018	17.722	0.040	0.040	0.000	0.000	0.000	0.000
110	A	289	VAL	0	0.049	0.037	14.898	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	290	LEU	0	0.006	-0.003	11.247	0.050	0.050	0.000	0.000	0.000	0.000
112	A	291	ARG	1	0.830	0.910	12.528	0.464	0.464	0.000	0.000	0.000	0.000
113	A	292	ASN	0	-0.057	-0.037	7.671	0.081	0.081	0.000	0.000	0.000	0.000
114	A	293	GLU	-1	-0.835	-0.902	2.251	-18.443	-15.607	1.310	-2.213	-1.934	-0.033
115	A	294	PRO	0	-0.049	-0.022	6.486	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	295	LEU	0	-0.027	-0.003	4.624	-1.185	-1.165	-0.001	-0.011	-0.008	0.000
117	A	296	VAL	0	-0.022	-0.016	7.278	0.699	0.699	0.000	0.000	0.000	0.000
118	A	297	LEU	0	0.005	-0.005	8.500	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	298	GLU	-1	-0.887	-0.943	9.167	-0.520	-0.520	0.000	0.000	0.000	0.000
120	A	299	GLY	0	-0.011	-0.008	11.026	0.153	0.153	0.000	0.000	0.000	0.000
121	A	300	GLY	0	0.014	0.016	13.932	0.070	0.070	0.000	0.000	0.000	0.000
122	A	301	TYR	0	0.015	-0.029	15.790	0.048	0.048	0.000	0.000	0.000	0.000
123	A	302	GLU	-1	-0.902	-0.954	19.107	-0.259	-0.259	0.000	0.000	0.000	0.000
124	A	303	ASN	0	-0.044	-0.024	14.877	0.103	0.103	0.000	0.000	0.000	0.000
125	A	304	TRP	0	0.000	-0.008	16.286	0.018	0.018	0.000	0.000	0.000	0.000
126	A	305	LEU	0	-0.005	-0.002	19.057	0.038	0.038	0.000	0.000	0.000	0.000
127	A	306	LEU	0	-0.014	-0.004	22.118	0.032	0.032	0.000	0.000	0.000	0.000
128	A	307	CYS	0	-0.104	-0.031	19.238	0.036	0.036	0.000	0.000	0.000	0.000
129	A	308	TYR	0	-0.033	-0.037	17.314	0.026	0.026	0.000	0.000	0.000	0.000
130	A	309	PRO	0	0.071	0.041	22.363	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	310	GLN	0	-0.042	-0.026	25.332	0.002	0.002	0.000	0.000	0.000	0.000
132	A	311	TYR	0	-0.054	-0.023	20.779	0.008	0.008	0.000	0.000	0.000	0.000
133	A	312	THR	0	0.026	-0.005	22.980	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	313	THR	0	0.003	0.006	25.301	0.021	0.021	0.000	0.000	0.000	0.000
135	A	314	ASN	0	-0.041	-0.013	28.264	0.027	0.027	0.000	0.000	0.000	0.000
136	A	315	ALA	0	-0.007	0.007	29.880	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:180:SER)